相关论文: MCTDH-X: The multiconfigurational time-dependent H…
The Schr\"odinger equation defines the dynamics of quantum particles which has been an area of unabated interest in physics. We demonstrate how simple transformations of the Schr\"odinger equation leads to a coupled linear system, whereby…
A many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…
Perturbative schemes utilizing a spectral moment expansion are well known and extensively used for investigating the physics of model Hamiltonians and real material systems. The advantages they offer, in terms of being computationally…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
We develop a fourth-order Magnus expansion based quantum algorithm for the simulation of many-body problems involving two-level quantum systems with time-dependent Hamiltonians, $\mathcal{H}(t)$. A major hurdle in the utilization of the…
The combination of configuration interaction and many-body perturbation theory methods (CI+MBPT) is extended to non-perturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems…
Understanding the relaxation process is the most important unsolved problem in non-equilibrium quantum physics. Current understanding primarily concerns on if and how an isolated quantum many-body system thermalize. However, there is no…
We evaluate the density matrix of an arbitrary quantum mechanical system in terms of the quantities pertinent to the solution of the time-dependent density functional theory (TDDFT) problem. Our theory utilizes the adiabatic connection…
Lattice models are abundant in theoretical and condensed-matter physics. Generally, lattice models contain time-independent hopping and interaction parameters that are derived from the Wannier functions of the noninteracting problem. Here,…
A general class of discrete unitary models are described whose behavior in the continuum limit corresponds to a many-body Schrodinger equation. On a quantum computer, these models could be used to simulate quantum many-body systems with an…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
In this work we develop a complete variational many-body theory for a system of $N$ trapped bosons interacting via a general two-body potential. In this theory both the many-body basis functions {\em and} the respective expansion…
In this work, the existence, uniqueness and regularity of solutions to the time-dependent Kohn-Sham equations are investigated. The Kohn-Sham equations are a system of nonlinear coupled Schr\"odinger equations that describe multi-particle…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…
In experimentally realistic situations, quantum systems are never perfectly isolated and the coupling to their environment needs to be taken into account. Often, the effect of the environment can be well approximated by a Markovian master…
We formulate equations of time-dependent density functional theory (TDDFT) in the co-moving Lagrangian reference frame. The main advantage of the Lagrangian description of many-body dynamics is that in the co-moving frame the current…
The study of incompressible magnetohydrodynamic (MHD) turbulence gives useful insights on many astrophysical problems. We describe a pseudo-spectral MHD code suitable for the study of incompressible turbulence. We review our recent works on…
It has been known that the time-dependent Hartree-Fock (TDHF) method, or the time-dependent density functional theory (TDDFT), fails to describe many-body quantum tunneling. We overcome this problem by superposing a few time-dependent…